Compound Detail
CHEMBL2112905
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Basic Information
| ChEMBL ID | CHEMBL2112905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRCRPVGVFIWNEN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2219567 |
| Active Moiety | CHEMBL2219567 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
1.95
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.62 | 7.62 | 23.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.23 | 7.23 | 58.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 23.9 | nM | 7.62 | Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra... | 12477356 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 58.6 | nM | 7.23 | Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal me... | 12477356 |
| Adrenergic receptor alpha-1 | Ki | = | 2900.0 | nM | 5.54 | Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes | 12477356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477356 | 10.1021/jm020952a | D(3) dopamine receptor | 2 |
| 12477356 | 10.1021/jm020952a | D(2) dopamine receptor | 2 |
| 12477356 | 10.1021/jm020952a | D(4) dopamine receptor | 1 |
| 12477356 | 10.1021/jm020952a | 5-hydroxytryptamine receptor 1A | 1 |
| 12477356 | 10.1021/jm020952a | Adrenergic receptor alpha-1 | 1 |
| 12477356 | 10.1021/jm020952a | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine